ChemSpider 2D Image | [4-(2-Methyl-2-propanyl)phenyl][4-(2-pyridinyl)-1-piperazinyl]methanone | C20H25N3O

[4-(2-Methyl-2-propanyl)phenyl][4-(2-pyridinyl)-1-piperazinyl]methanone

  • Molecular FormulaC20H25N3O
  • Average mass323.432 Da
  • Monoisotopic mass323.199768 Da
  • ChemSpider ID616440

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[4-(2-Methyl-2-propanyl)phenyl][4-(2-pyridinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[4-(2-Methyl-2-propanyl)phenyl][4-(2-pyridinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[4-(2-Méthyl-2-propanyl)phényl][4-(2-pyridinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(1,1-dimethylethyl)phenyl][4-(2-pyridinyl)-1-piperazinyl]- [ACD/Index Name]
(4-tert-Butyl-phenyl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone
(4-TERT-BUTYLPHENYL)-(4-PYRIDIN-2-YLPIPERAZIN-1-YL)METHANONE
(4-tert-butylphenyl)[4-(pyridin-2-yl)piperazin-1-yl]methanone
1-(4-tert-butylbenzoyl)-4-(2-pyridinyl)piperazine
1-(4-TERT-BUTYLBENZOYL)-4-(PYRIDIN-2-YL)PIPERAZINE
429630-04-6 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0081129 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 501.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 256.8±30.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 0.71
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.82
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 10.72
    ACD/KOC (pH 7.4): 93.49
    Polar Surface Area: 36 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 289.7±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 6.29E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.999
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  907.51 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -11.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2600
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7491  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1263  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0283
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9820
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.39E-005 Pa (6.29E-007 mm Hg)
  Log Koa (Koawin est  ): 15.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0358 
       Octanol/air (Koa) model:  1.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.564 
       Mackay model           :  0.741 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.0161 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.726E+004
      Log Koc:  4.237 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.232 (BCF = 170.8)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.28E+010  hours   (1.783E+009 days)
    Half-Life from Model Lake : 4.669E+011  hours   (1.946E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17e-007       3.29         1000       
   Water     4.27            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.1             3.89e+004    0          
     Persistence Time: 7.95e+003 hr

    Click to predict properties on the Chemicalize site


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